9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C27H22N6O3 — CID 118521132

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)n1nnc2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N6O3/c34-26(33-25-12-6-5-11-23(25)31-32-33)24(13-17-14-28-16-29-17)30-27(35)36-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,16,22,24H,13,15H2,(H,28,29)(H,30,35)/t24-/m0/s1
InChIKeyPFVVJDNAHJPDNY-DEOSSOPVSA-N
MW478.51 g/mol
LogP3.94
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 118521132) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID118521132
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1cnc[nH]1)C(=O)n1nnc2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N6O3/c34-26(33-25-12-6-5-11-23(25)31-32-33)24(13-17-14-28-16-29-17)30-27(35)36-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,16,22,24H,13,15H2,(H,28,29)(H,30,35)/t24-/m0/s1
InChIKeyPFVVJDNAHJPDNY-DEOSSOPVSA-N
XLogP3.94
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9H-fluoren-9-ylmethyl N-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 74318420
9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 25260018
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 15408430
9H-fluoren-9-ylmethyl N-[(2S,3S)-1-(benzotriazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate
CID 39846471
9H-fluoren-9-ylmethyl benzotriazole-1-carboxylate
CID 39846786
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 11433956
benzyl N-[(2R)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40650676
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 175899094
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165479487
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrol-2-yl)propanoic acid
CID 164517313
(2S)-6-amino-2-[[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 175733762
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 118521132) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1cnc[nH]1)C(=O)n1nnc2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is PFVVJDNAHJPDNY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22N6O3/c34-26(33-25-12-6-5-11-23(25)31-32-33)24(13-17-14-28-16-29-17)30-27(35)36-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-12,14,16,22,24H,13,15H2,(H,28,29)(H,30,35)/t24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 478.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(benzotriazol-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118521132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).